1-(4-methoxyphenyl)-2,2-dimethyl-4-(2-methyloxane-2-carbonyl)piperazine

• ChemBase编号: 699720
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)C2(OCCCC2)C)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C20H30N2O3/c1-19(2)15-21(18(23)20(3)11-5-6-14-25-20)12-13-22(19)16-7-9-17(24-4)10-8-16/h7-10H,5-6,11-15H2,1-4H3
• InChIKey: UPWGQZJGDOEVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(2-methyloxane-2-carbonyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(2-methyloxane-2-carbonyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0019488
• LogD (pH = 7.4): 3.0155742
• Log P: 3.015751
• 摩尔折射率: 99.3821 cm^3
• 极化性: 38.368267 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3